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MAYBRIDGE-ZINC04299805

 MMsINC code: MMs02163552
Type: Neutral
Formula: C21H26Cl2N2+2
SMILES:   Clc1cc(ccc1Cl)C1[NH+]2C(CCCC2)CC[NH+]1Cc1ccccc1
InChI:   InChI=1/C21H24Cl2N2/c22-19-10-9-17(14-20(19)23)21-24(15-16-6-2-1-3-7-16)13-11-18-8-4-5-12-25(18)21/h1-3,6-7,9-10,14,18,21H,4-5,8,11-13,15H2/p+2/t18-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.3524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.359 g/mol  logS: -5.32741  SlogP: 3.2801  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152654  Sterimol/B1: 3.20889  Sterimol/B2: 4.17537  Sterimol/B3: 4.99507
  Sterimol/B4: 9.1949  Sterimol/L: 14.832 
 
 Surface and Volume Properties
  Accessible surface: 617.432  Positive charged surface: 363.319  Negative charged surface: 254.113  Volume: 368.875
  Hydrophobic surface: 602.23  Hydrophilic surface: 15.202
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02163553
MAYBRIDGE-ZINC04299805